β Scribed by D.P. Chong
No coin nor oath required. For personal study only.
State-of-the-art ab initio computations have been performed on the ground state of HN3 and CH3N3. The methods employed include Roothaan-Hartree-Fock molecular orbitals, single-and double-excitation configuration interaction, as well as modifiedcoupled-pair-functional approximations. The basis sets chosen for this study are the highly efficient atomic natural orbitals. The variational energies obtained are lower than previous studies and the dipole moments agree with experiment. The agreement between computed and observed nuclear quadrupole coupling constants is satisfactory, especially for N,. It is suggested that improved agreement for the other N atoms requires vibrational averaging and possibly the use ofthe finite-field method.
π SIMILAR VOLUMES
A single step procedure for the direct and regioselective synthesis of carbohydrate azides from unprotected sugars using hydrazoic acid under Mitsunobu conditions is reported. A series of mono-, di-, or triazido polyhydroxylated systems are described.
The mechanism of the A2 acid hydrolysis of methyl carbamate was investigated using MNDO method. The reaction was found to proceed in two steps: (1) the rate-determining nucleophilic attack of water on the carbonyl carbon of the N-protonated tautomer involving the tetrahedral TS; and (2) the fast sub